|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Light Element Diffusion in Mg Using First Principles Calculations: Anisotropy and Elastodiffusion
||Ravi Agarwal, Dallas R. Trinkle
|On-Site Speaker (Planned)
The light elemental solutes B, C, N, and O can penetrate the surface of Mg alloys and diffuse during heat treatment or high temperature application, forming undesirable compounds. Density functional theory computes migration barriers and attempt frequencies for modeling bulk diffusion through networks of interstitial sites. Due to the nature of the networks, O diffuses isotropically, while B, C, and N diffuse anisotropically. The elastodiffusion tensor quantifies changes in diffusivity due to small strains that perturb the diffusion network geometry and the migration barriers. We employ the elastodiffusion tensor to determine the effect of thermal strains on interstitial diffusion. From the elastodiffusion and stiffness tensors we calculate anisotropic--and even negative--activation volumes for diffusion.
||Planned: A print-only volume